tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate

C16H24BrClN2O2S — CID 107242889

IUPACtert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(CCCNCc1cc(Br)c(Cl)s1)C1CC1
InChIInChI=1S/C16H24BrClN2O2S/c1-16(2,3)22-15(21)20(11-5-6-11)8-4-7-19-10-12-9-13(17)14(18)23-12/h9,11,19H,4-8,10H2,1-3H3
InChIKeyCTBGGBOAXFLFGZ-UHFFFAOYSA-N
MW423.80 g/mol
LogP5.04
Rot. Bonds7

About tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate

tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate (PubChem CID 107242889) has the molecular formula C16H24BrClN2O2S and a molecular weight of 423.80 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate
PubChem CID107242889
Molecular FormulaC16H24BrClN2O2S
Molecular Weight423.80 g/mol
Exact Mass422.04
IUPAC Nametert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(CCCNCc1cc(Br)c(Cl)s1)C1CC1
InChIInChI=1S/C16H24BrClN2O2S/c1-16(2,3)22-15(21)20(11-5-6-11)8-4-7-19-10-12-9-13(17)14(18)23-12/h9,11,19H,4-8,10H2,1-3H3
InChIKeyCTBGGBOAXFLFGZ-UHFFFAOYSA-N
XLogP5.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.80
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate
CID 107246388
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245718
tert-butyl 2-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244514
tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107249084
tert-butyl N-cyclopropyl-N-[3-(prop-2-ynylamino)propyl]carbamate
CID 107242920
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate
CID 107244007
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine
CID 106007961
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate
CID 107246476
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine
CID 102830641
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103527151
tert-butyl N-cyclopropyl-N-[3-(piperidin-4-ylmethylamino)propyl]carbamate
CID 107242902
tert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 107251464

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate (CID 107242889) is tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(CCCNCc1cc(Br)c(Cl)s1)C1CC1.
What is the InChIKey of tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate?
The InChIKey is CTBGGBOAXFLFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClN2O2S/c1-16(2,3)22-15(21)20(11-5-6-11)8-4-7-19-10-12-9-13(17)14(18)23-12/h9,11,19H,4-8,10H2,1-3H3.
What are the key properties of tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate?
tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate has a molecular weight of 423.80 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 107242889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).